N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine

C16H15N3O3 — CID 43025717

IUPACN-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine
SMILESCc1ccc(C(C)Nc2ccc([N+](=O)[O-])c3cnccc23)o1
InChIInChI=1S/C16H15N3O3/c1-10-3-6-16(22-10)11(2)18-14-4-5-15(19(20)21)13-9-17-8-7-12(13)14/h3-9,11,18H,1-2H3
InChIKeyJXNZCYPAWIGTBT-UHFFFAOYSA-N
MW297.31 g/mol
LogP4.22
Rot. Bonds4

About N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine

N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine (PubChem CID 43025717) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine
PubChem CID43025717
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC NameN-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine
SMILESCc1ccc(C(C)Nc2ccc([N+](=O)[O-])c3cnccc23)o1
InChIInChI=1S/C16H15N3O3/c1-10-3-6-16(22-10)11(2)18-14-4-5-15(19(20)21)13-9-17-8-7-12(13)14/h3-9,11,18H,1-2H3
InChIKeyJXNZCYPAWIGTBT-UHFFFAOYSA-N
XLogP4.22
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine
CID 43397782
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 43718730
4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol
CID 103696573
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine
CID 112841056
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine
CID 79108342
5-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyridin-2-amine
CID 83268567
N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141503
N-(1-methoxy-3-methylbutan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141780

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine (CID 43025717) is N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine is Cc1ccc(C(C)Nc2ccc([N+](=O)[O-])c3cnccc23)o1.
What is the InChIKey of N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine?
The InChIKey is JXNZCYPAWIGTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-10-3-6-16(22-10)11(2)18-14-4-5-15(19(20)21)13-9-17-8-7-12(13)14/h3-9,11,18H,1-2H3.
What are the key properties of N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine?
N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine has a molecular weight of 297.31 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 43025717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).